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NdY2Co

Alexandria ALEX

Alex-ID: agm005652152 · Space group: Pnma (#62)

Basic Information

Formula
NdY2Co
Alex-ID
agm005652152
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
428.54
ų
Cell a
6.3986
Å
Cell b
7.0075
Å
Cell c
9.5574
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2Co
Nd
4.00 · 25.0%
Y
8.00 · 50.0%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.1170
eV/atom
Corrected total energy
-101.1611
eV
Raw total energy
-101.1611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
18.8320
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_280_spg62

Decomposition

Y5Co2 YCo Nd

Computed at

2023-07-11 23:05:59.123070

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652152).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005652152
data_agm005652152
_cell_length_a     6.39862
_cell_length_b     7.00755
_cell_length_c     9.55742
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       428.54132
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.64188 0.54573 0.25000 1.00000
  Nd2 Nd 0.85812 0.04573 0.25000 1.00000
  Nd3 Nd 0.35812 0.45427 0.75000 1.00000
  Nd4 Nd 0.14188 0.95427 0.75000 1.00000
  Y1 Y 0.17722 0.67087 0.06924 1.00000
  Y2 Y 0.32278 0.17087 0.43076 1.00000
  Y3 Y 0.82278 0.32913 0.56924 1.00000
  Y4 Y 0.67722 0.82913 0.93076 1.00000
  Y5 Y 0.82278 0.32913 0.93076 1.00000
  Y6 Y 0.67722 0.82913 0.56924 1.00000
  Y7 Y 0.17722 0.67087 0.43076 1.00000
  Y8 Y 0.32278 0.17087 0.06924 1.00000
  Co1 Co 0.05267 0.38541 0.25000 1.00000
  Co2 Co 0.44733 0.88541 0.25000 1.00000
  Co3 Co 0.94733 0.61459 0.75000 1.00000
  Co4 Co 0.55267 0.11459 0.75000 1.00000
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